3-methyl-3-phenyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine

• ChemBase编号: 438766
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(c3ccccc3)(CCC1)C)c2
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-18(15-6-3-2-4-7-15)9-5-10-22(13-18)17(24)14-8-11-23-16(12-14)19-20-21-23/h2-4,6-8,11-12H,5,9-10,13H2,1H3
• InChIKey: BAFCKTRYIOCTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine
• IUPAC传统名: 3-methyl-3-phenyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidine
• 别名: 7-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8280687
• LogD (pH = 7.4): 2.8280687
• Log P: 2.8280687
• 摩尔折射率: 104.1293 cm^3
• 极化性: 34.284058 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.51
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2